MassBank Record: KO009017

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Kynurenine; LC-ESI-IT; MS3; m/z: 209/192; [M+H]+

Mass Spectrum
Chemical Structure
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ACCESSION: KO009017
RECORD_TITLE: Kynurenine; LC-ESI-IT; MS3; m/z: 209/192; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID K004
COMMENT: [MS2] KO009016

CH$NAME: L-Kynurenine
CH$NAME: Kynurenine
CH$NAME: 3-Anthraniloyl-L-alanine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H12N2O3
CH$EXACT_MASS: 208.0847899999999981446308083832263946533203125
CH$SMILES: OC(=O)[C@@H](N)CC(=O)c(c1)c(N)ccc1
CH$IUPAC: InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
CH$LINK: CAS 343-65-7
CH$LINK: CHEBI 16946
CH$LINK: INCHIKEY YGPSJZOEDVAXAB-QMMMGPOBSA-N
CH$LINK: KEGG C00328
CH$LINK: NIKKAJI J5.688J
CH$LINK: PUBCHEM 3622

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.65/0.65

MS$FOCUSED_ION: PRECURSOR_M/Z 209/192
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0f6w-2900000000-b2d4f361ffee9fd93bb7
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  61.2 17.24 1
  77.2 664.63 7
  88.1 16.48 1
  90.2 15.76 1
  94.1 60296.25 651
  95.0 258.13 3
  99.0 3357.39 36
  100.1 39.56 1
  104.1 1964.95 21
  114.2 205.49 2
  115.1 52.24 1
  116.8 45.68 1
  118.1 183.69 2
  120.0 171.25 2
  122.1 130.80 1
  132.0 356.54 4
  135.1 12.40 1
  136.1 5632.58 61
  142.9 159.85 2
  146.0 92559.24 999
  146.9 149.65 2
  149.1 62.96 1
  150.0 61881.48 668
  151.0 63.20 1
  163.1 105.37 1
  164.0 41728.50 450
  165.7 77.20 1
  168.5 52.60 1
  173.2 8.20 1
  174.0 38660.08 417
  175.2 130.77 1
  192.1 49.76 1
  214.1 11.72 1
  219.2 11.12 1
  228.9 33.40 1
  232.4 15.68 1
//